[4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone

C26H32Cl2N10O2 — CID 11996726

About [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone

[4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone (PubChem CID 11996726) has the molecular formula C26H32Cl2N10O2 and a molecular weight of 587.52 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
• PubChem CID: 11996726
• Molecular Formula: C26H32Cl2N10O2
• Molecular Weight: 587.52 g/mol
• Exact Mass: 586.21
• IUPAC Name: [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(C4CC4)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C26H32Cl2N10O2/c1-2-15-13-37(23-20(28)32-19(22(30)33-23)25-35-34-24(40-25)14-3-4-14)11-12-38(15)16-7-9-36(10-8-16)26(39)17-5-6-18(27)31-21(17)29/h5-6,14-16H,2-4,7-13H2,1H3,(H2,29,31)(H2,30,33)/t15-/m0/s1
• InChIKey: NIXRVIKDVDAZGO-HNNXBMFYSA-N
• XLogP: 3.48
• TPSA: 156.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone?

The IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone (CID 11996726) is [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone.

What is the SMILES notation for [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone?

The canonical SMILES for [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone is CC[C@H]1CN(c2nc(N)c(-c3nnc(C4CC4)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.

What is the InChIKey of [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone?

The InChIKey is NIXRVIKDVDAZGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H32Cl2N10O2/c1-2-15-13-37(23-20(28)32-19(22(30)33-23)25-35-34-24(40-25)14-3-4-14)11-12-38(15)16-7-9-36(10-8-16)26(39)17-5-6-18(27)31-21(17)29/h5-6,14-16H,2-4,7-13H2,1H3,(H2,29,31)(H2,30,33)/t15-/m0/s1.

What are the key properties of [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone?

[4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone has a molecular weight of 587.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-amino-3-chloro-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(2-amino-6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 11996726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).